Add LibXC alias xc names in param.f90#130
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awvwgk merged 1 commit intodftd3:mainfrom Dec 13, 2024
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Some functionals defined in get_method_id inside param.f90 have an alias in LibXC. In particular, these are: - b1b95 == b88b95 as in LibXC this is HYB_MGGA_XC_B88B95 - bhlyp == bhandhlyp as in LibXC this is HYB_GGA_XC_BHANDHLYP (assuming that bhlyp refers to the implementation with Becke 88 exchange instead of LDA exchage - see J. Chem. Phys. 159, 114116 (2023), DOI: 10.1063/5.0167763) - pbe0 == pbeh as in LibXC this is HYB_GGA_XC_PBEH These aliases have been added to be compatible with codes that use LibXC with automatic D3 parameter recognition
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Thanks for sharing. Looks good to me.
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I noticed that some of the functionals defined in
get_method_idinsideparam.f90have an alternative name in LibXC.In particular, these are:
I therefore added the aliases "b88b95", "bhandhlyp", and "pbeh" for "b1b95", "bhlyp", and "pbe0", respectively, so that the D3 automatic parameter recognition based on functional name could be used with LibXC for these functionals.